1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
|
import os
import re
import sys
import platform
import subprocess
from setuptools import setup, find_packages, Extension
from setuptools.command.build_ext import build_ext
from distutils.version import LooseVersion
class CMakeExtension(Extension):
def __init__(self, name, sourcedir=''):
Extension.__init__(self, name, sources=[])
self.sourcedir = os.path.abspath(sourcedir)
class CMakeBuild(build_ext):
def run(self):
try:
out = subprocess.check_output(['cmake', '--version'])
except OSError:
raise RuntimeError("CMake must be installed to build the following extensions: " +
", ".join(e.name for e in self.extensions))
if platform.system() == "Windows":
cmake_version = LooseVersion(re.search(r'version\s*([\d.]+)', out.decode()).group(1))
if cmake_version < '3.1.0':
raise RuntimeError("CMake >= 3.1.0 is required on Windows")
for ext in self.extensions:
self.build_extension(ext)
def build_extension(self, ext):
extdir = os.path.abspath(os.path.dirname(self.get_ext_fullpath(ext.name)))
cmake_args = ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY=' + extdir]
cmake_args += ['-DBUILD_SHARED_LIBS=ON']
cmake_args += ['-DBUILD_TESTING=OFF']
# Python tests need third derivatives
cmake_args += ['-DDISABLE_KXC=OFF']
cfg = 'Debug' if self.debug else 'Release'
build_args = ['--config', cfg]
if platform.system() == "Windows":
cmake_args += ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{}={}'.format(cfg.upper(), extdir)]
if sys.maxsize > 2**32:
cmake_args += ['-A', 'x64']
build_args += ['--', '/m']
else:
cmake_args += ['-DCMAKE_BUILD_TYPE=' + cfg]
nprocs = 1
try:
import multiprocessing as mp
nprocs = mp.cpu_count()
except ImportError:
pass
build_args += ['--', '-j{}'.format(nprocs)]
env = os.environ.copy()
env['CXXFLAGS'] = '{} -DVERSION_INFO=\\"{}\\"'.format(
env.get('CXXFLAGS', ''), self.distribution.get_version())
if not os.path.exists(self.build_temp):
os.makedirs(self.build_temp)
subprocess.check_call(['cmake', ext.sourcedir] + cmake_args, cwd=self.build_temp, env=env)
subprocess.check_call(['cmake', '--build', '.'] + build_args, cwd=self.build_temp)
if __name__ == "__main__":
exec(open(os.path.join(os.path.abspath(os.path.dirname(__file__)), "pylibxc/version.py")).read())
setup(
name='pylibxc',
version=__version__,
description=
'PyLibxc is a python-bound C library of exchange and correlation functionals for density-functional (DFT) theory.',
author='LibXC Authors',
author_email='marques@tddft.org',
url="https://gitlab.com/libxc/libxc",
license='MPL',
install_requires=[
'numpy>=1.7',
],
extras_require={
'docs': [
'sphinx==1.2.3', # autodoc was broken in 1.3.1
'sphinxcontrib-napoleon',
'sphinx_rtd_theme',
'numpydoc',
],
'tests': [
'pytest',
'pytest-cov',
],
},
tests_require=[
'pytest',
'pytest-cov',
],
packages=find_packages(),
ext_modules=[CMakeExtension('pylibxc.libxc')],
cmdclass=dict(build_ext=CMakeBuild),
classifiers=[
'Development Status :: 4 - Beta',
'Intended Audience :: Science/Research',
'Programming Language :: Python :: 2.7',
'Programming Language :: Python :: 3',
],
zip_safe=False,
long_description="""
Libxc is a library of exchange-correlation functionals for
density-functional theory. The aim is to provide a portable, well
tested and reliable set of exchange and correlation functionals that
can be used by a variety of programs.
For more information, please check the manual at
http://www.tddft.org/programs/Libxc
""")
|
